methyl 1-[3-(hydroxymethyl)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylate

C14H19NO5S — CID 155658223

IUPACmethyl 1-[3-(hydroxymethyl)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C)CCN(S(=O)(=O)c2cccc(CO)c2)C1
InChIInChI=1S/C14H19NO5S/c1-14(13(17)20-2)6-7-15(10-14)21(18,19)12-5-3-4-11(8-12)9-16/h3-5,8,16H,6-7,9-10H2,1-2H3
InChIKeyWCUOIHAMZTTYNK-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.75
Rot. Bonds4

About methyl 1-[3-(hydroxymethyl)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylate

methyl 1-[3-(hydroxymethyl)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylate (PubChem CID 155658223) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 1-[3-(hydroxymethyl)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(hydroxymethyl)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylate
PubChem CID155658223
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 1-[3-(hydroxymethyl)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C)CCN(S(=O)(=O)c2cccc(CO)c2)C1
InChIInChI=1S/C14H19NO5S/c1-14(13(17)20-2)6-7-15(10-14)21(18,19)12-5-3-4-11(8-12)9-16/h3-5,8,16H,6-7,9-10H2,1-2H3
InChIKeyWCUOIHAMZTTYNK-UHFFFAOYSA-N
XLogP0.75
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol
CID 103541145
N-[(4-methoxyphenyl)methyl]-3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 53117443
1-(3-methoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 81264716
1-[3-(3-methoxy-3-methylpiperidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 107396221
N-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxamide
CID 52999250
(3R)-N-[(3-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088219
3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 63135546
3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride
CID 114791699
N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 91364862
(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088115
3-(hydroxymethyl)-N-(1-methylcyclobutyl)benzenesulfonamide
CID 113486170
1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117500

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(hydroxymethyl)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[3-(hydroxymethyl)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylate (CID 155658223) is methyl 1-[3-(hydroxymethyl)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-(hydroxymethyl)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-(hydroxymethyl)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylate is COC(=O)C1(C)CCN(S(=O)(=O)c2cccc(CO)c2)C1.
What is the InChIKey of methyl 1-[3-(hydroxymethyl)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylate?
The InChIKey is WCUOIHAMZTTYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-14(13(17)20-2)6-7-15(10-14)21(18,19)12-5-3-4-11(8-12)9-16/h3-5,8,16H,6-7,9-10H2,1-2H3.
What are the key properties of methyl 1-[3-(hydroxymethyl)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylate?
methyl 1-[3-(hydroxymethyl)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(hydroxymethyl)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 155658223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).